============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 29 0.900 16.161 7.769 10.184 -99.200 -91.000 TYR 32 0.840 19.228 6.121 1.986 -99.200 -91.000 PHE 34 1.000 24.578 2.440 12.716 -99.200 -91.000 PHE 35 1.000 23.700 1.291 2.685 -99.200 -91.000 HIS 39 0.900 25.602 4.017 0.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x22A11 GLY 1 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.58 1x22A11 GLY 1 HA3 -0.00 -0.06 0.19 -0.51 4.01 3.64 1x22A11 LYS 2 H -0.00 0.04 0.07 -0.55 8.42 7.97 1x22A11 LYS 2 HA -0.00 0.05 0.38 -0.75 4.32 4.00 1x22A11 LYS 2 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.96 1x22A11 LYS 2 HB3 -0.00 0.03 -0.04 -0.04 1.79 1.75 1x22A11 LYS 2 HG2 -0.00 0.01 0.05 -0.04 1.46 1.48 1x22A11 LYS 2 HG3 -0.00 -0.03 0.13 -0.04 1.46 1.52 1x22A11 LYS 2 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1x22A11 LYS 2 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 1x22A11 LYS 2 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 1x22A11 LYS 2 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1x22A11 ILE 3 H -0.00 0.07 0.14 -0.55 8.25 7.91 1x22A11 ILE 3 HA -0.00 0.02 0.35 -0.75 4.18 3.80 1x22A11 ILE 3 HB -0.00 -0.01 0.04 -0.04 1.89 1.88 1x22A11 ILE 3 HG12 -0.00 -0.03 0.07 -0.04 1.49 1.49 1x22A11 ILE 3 HG13 -0.00 -0.00 -0.15 -0.04 1.21 1.02 1x22A11 ILE 3 HG23 -0.00 0.01 -0.21 -0.04 0.93 0.69 1x22A11 ILE 3 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.84 1x22A11 PRO 4 HA -0.00 0.17 0.38 -0.51 4.44 4.47 1x22A11 PRO 4 HB2 -0.00 -0.16 0.19 -0.04 2.28 2.28 1x22A11 PRO 4 HB3 -0.00 0.18 0.11 -0.04 2.02 2.27 1x22A11 PRO 4 HG2 -0.00 -0.02 0.10 -0.04 2.03 2.07 1x22A11 PRO 4 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 1x22A11 PRO 4 HD2 -0.00 0.03 0.15 -0.04 3.68 3.82 1x22A11 PRO 4 HD3 -0.00 0.20 0.03 -0.04 3.65 3.85 1x22A11 VAL 5 H -0.00 0.57 0.48 -0.55 8.24 8.73 1x22A11 VAL 5 HA -0.00 0.09 0.55 -0.75 4.13 4.02 1x22A11 VAL 5 HB -0.00 0.02 0.15 -0.04 2.12 2.25 1x22A11 VAL 5 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.91 1x22A11 VAL 5 HG23 -0.00 0.03 0.04 -0.04 0.95 0.98 1x22A11 LYS 6 H -0.00 0.22 0.04 -0.55 8.42 8.13 1x22A11 LYS 6 HA -0.00 0.10 0.44 -0.75 4.32 4.11 1x22A11 LYS 6 HB2 -0.00 0.04 0.08 -0.04 1.87 1.95 1x22A11 LYS 6 HB3 -0.00 0.04 0.06 -0.04 1.79 1.85 1x22A11 LYS 6 HG2 -0.00 0.03 0.06 -0.04 1.46 1.50 1x22A11 LYS 6 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 1x22A11 LYS 6 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1x22A11 LYS 6 HD3 -0.00 0.04 0.04 -0.04 1.68 1.72 1x22A11 LYS 6 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1x22A11 LYS 6 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1x22A11 ALA 7 H -0.00 0.08 -0.80 -0.55 8.40 7.13 1x22A11 ALA 7 HA -0.00 0.15 0.65 -0.75 4.34 4.39 1x22A11 ALA 7 HB3 -0.00 0.07 0.04 -0.04 1.41 1.49 1x22A11 ILE 8 H -0.00 0.35 0.01 -0.55 8.25 8.06 1x22A11 ILE 8 HA -0.00 0.07 0.48 -0.75 4.18 3.98 1x22A11 ILE 8 HB -0.00 0.13 0.17 -0.04 1.89 2.14 1x22A11 ILE 8 HG12 -0.00 -0.02 0.05 -0.04 1.49 1.47 1x22A11 ILE 8 HG13 -0.00 -0.01 0.07 -0.04 1.21 1.24 1x22A11 ILE 8 HG23 -0.00 0.06 0.00 -0.04 0.93 0.95 1x22A11 ILE 8 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.84 1x22A11 LYS 9 H -0.00 0.52 -0.24 -0.55 8.42 8.14 1x22A11 LYS 9 HA -0.00 0.08 0.47 -0.75 4.32 4.11 1x22A11 LYS 9 HB2 -0.00 0.08 0.08 -0.04 1.87 1.99 1x22A11 LYS 9 HB3 -0.00 -0.00 0.10 -0.04 1.79 1.85 1x22A11 LYS 9 HG2 -0.00 -0.01 -0.21 -0.04 1.46 1.19 1x22A11 LYS 9 HG3 -0.00 -0.00 -0.01 -0.04 1.46 1.41 1x22A11 LYS 9 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 1x22A11 LYS 9 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 1x22A11 LYS 9 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1x22A11 LYS 9 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1x22A11 LYS 10 H -0.00 0.33 -0.25 -0.55 8.42 7.94 1x22A11 LYS 10 HA -0.00 0.04 0.38 -0.75 4.32 3.98 1x22A11 LYS 10 HB2 -0.00 0.11 0.21 -0.04 1.87 2.15 1x22A11 LYS 10 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.76 1x22A11 LYS 10 HG2 -0.00 -0.07 0.09 -0.04 1.46 1.44 1x22A11 LYS 10 HG3 -0.00 0.23 0.17 -0.04 1.46 1.83 1x22A11 LYS 10 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 1x22A11 LYS 10 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 1x22A11 LYS 10 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1x22A11 LYS 10 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 1x22A11 ALA 11 H -0.00 0.35 -0.53 -0.55 8.40 7.68 1x22A11 ALA 11 HA -0.00 0.03 0.52 -0.75 4.34 4.14 1x22A11 ALA 11 HB3 -0.00 0.07 0.09 -0.04 1.41 1.53 1x22A11 GLY 12 H -0.00 0.47 -0.19 -0.55 8.43 8.16 1x22A11 GLY 12 HA2 -0.00 -0.03 0.40 -0.51 4.01 3.87 1x22A11 GLY 12 HA3 -0.00 0.08 0.38 -0.51 4.01 3.96 1x22A11 ALA 13 H -0.00 0.23 -0.94 -0.55 8.40 7.15 1x22A11 ALA 13 HA -0.00 0.09 0.61 -0.75 4.34 4.28 1x22A11 ALA 13 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1x22A11 ALA 14 H -0.00 0.45 0.14 -0.55 8.40 8.44 1x22A11 ALA 14 HA -0.00 0.04 0.44 -0.75 4.34 4.06 1x22A11 ALA 14 HB3 -0.00 0.04 0.13 -0.04 1.41 1.53 1x22A11 ILE 15 H -0.00 0.70 -0.14 -0.55 8.25 8.26 1x22A11 ILE 15 HA -0.00 0.02 0.42 -0.75 4.18 3.86 1x22A11 ILE 15 HB -0.00 0.17 0.08 -0.04 1.89 2.10 1x22A11 ILE 15 HG12 -0.00 -0.01 0.03 -0.04 1.49 1.46 1x22A11 ILE 15 HG13 -0.00 0.01 -0.03 -0.04 1.21 1.15 1x22A11 ILE 15 HG23 -0.00 -0.00 -0.07 -0.04 0.93 0.81 1x22A11 ILE 15 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 1x22A11 GLY 16 H -0.00 0.34 -0.43 -0.55 8.43 7.79 1x22A11 GLY 16 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 1x22A11 GLY 16 HA3 -0.00 0.16 0.36 -0.51 4.01 4.02 1x22A11 LYS 17 H -0.00 0.43 -0.33 -0.55 8.42 7.97 1x22A11 LYS 17 HA -0.00 0.01 0.44 -0.75 4.32 4.01 1x22A11 LYS 17 HB2 -0.00 0.21 0.15 -0.04 1.87 2.19 1x22A11 LYS 17 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.74 1x22A11 LYS 17 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 1x22A11 LYS 17 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 1x22A11 LYS 17 HD2 -0.00 -0.01 0.11 -0.04 1.69 1.75 1x22A11 LYS 17 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.65 1x22A11 LYS 17 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1x22A11 LYS 17 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1x22A11 GLY 18 H -0.00 0.38 -0.31 -0.55 8.43 7.96 1x22A11 GLY 18 HA2 -0.00 -0.00 0.46 -0.51 4.01 3.95 1x22A11 GLY 18 HA3 -0.00 0.06 0.38 -0.51 4.01 3.94 1x22A11 LEU 19 H -0.00 0.60 -0.08 -0.55 8.37 8.34 1x22A11 LEU 19 HA -0.00 0.01 0.44 -0.75 4.35 4.04 1x22A11 LEU 19 HB2 -0.00 0.21 0.19 -0.04 1.64 2.00 1x22A11 LEU 19 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.57 1x22A11 LEU 19 HG -0.00 0.04 -0.02 -0.04 1.64 1.62 1x22A11 LEU 19 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.88 1x22A11 LEU 19 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1x22A11 ARG 20 H -0.00 0.45 -0.21 -0.55 8.46 8.15 1x22A11 ARG 20 HA -0.00 0.02 0.44 -0.75 4.34 4.04 1x22A11 ARG 20 HB2 -0.00 0.01 0.13 -0.04 1.90 2.00 1x22A11 ARG 20 HB3 -0.00 0.18 0.14 -0.04 1.80 2.08 1x22A11 ARG 20 HG2 -0.00 -0.08 0.14 -0.04 1.67 1.68 1x22A11 ARG 20 HG3 -0.00 -0.01 0.07 -0.04 1.67 1.68 1x22A11 ARG 20 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 1x22A11 ARG 20 HD3 -0.00 0.07 -0.02 -0.04 3.22 3.22 1x22A11 ALA 21 H -0.00 0.30 -0.68 -0.55 8.40 7.47 1x22A11 ALA 21 HA -0.00 0.04 0.59 -0.75 4.34 4.22 1x22A11 ALA 21 HB3 0.00 0.02 0.16 -0.04 1.41 1.56 1x22A11 ILE 22 H -0.00 0.59 0.13 -0.55 8.25 8.42 1x22A11 ILE 22 HA -0.00 0.01 0.39 -0.75 4.18 3.83 1x22A11 ILE 22 HB -0.01 -0.03 0.10 -0.04 1.89 1.92 1x22A11 ILE 22 HG12 -0.01 -0.07 0.06 -0.04 1.49 1.43 1x22A11 ILE 22 HG13 -0.00 0.14 0.29 -0.04 1.21 1.59 1x22A11 ILE 22 HG23 -0.01 0.03 0.07 -0.04 0.93 0.98 1x22A11 ILE 22 HD13 -0.01 -0.00 -0.20 -0.04 0.88 0.63 1x22A11 ASN 23 H -0.00 0.24 -0.81 -0.55 8.53 7.42 1x22A11 ASN 23 HA -0.00 0.08 0.53 -0.75 4.76 4.62 1x22A11 ASN 23 HB2 -0.01 0.10 0.14 -0.04 2.88 3.08 1x22A11 ASN 23 HB3 -0.01 -0.00 -0.03 -0.04 2.79 2.71 1x22A11 ASN 23 HD21 -0.01 0.24 -0.09 -0.04 7.03 7.14 1x22A11 ASN 23 HD22 -0.01 -0.05 -0.04 -0.04 7.74 7.59 1x22A11 ILE 24 H -0.01 0.50 0.03 -0.55 8.25 8.23 1x22A11 ILE 24 HA -0.01 0.03 0.45 -0.75 4.18 3.89 1x22A11 ILE 24 HB -0.01 -0.06 0.09 -0.04 1.89 1.87 1x22A11 ILE 24 HG12 -0.00 0.26 0.53 -0.04 1.49 2.23 1x22A11 ILE 24 HG13 -0.00 0.06 0.20 -0.04 1.21 1.43 1x22A11 ILE 24 HG23 -0.01 0.04 0.12 -0.04 0.93 1.04 1x22A11 ILE 24 HD13 0.00 -0.04 0.06 -0.04 0.88 0.86 1x22A11 ALA 25 H -0.00 0.57 -0.28 -0.55 8.40 8.14 1x22A11 ALA 25 HA -0.01 0.03 0.57 -0.75 4.34 4.18 1x22A11 ALA 25 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1x22A11 SER 26 H 0.01 0.30 -0.41 -0.55 8.46 7.81 1x22A11 SER 26 HA 0.09 -0.01 0.43 -0.75 4.49 4.25 1x22A11 SER 26 HB2 0.01 0.13 0.24 -0.04 3.95 4.29 1x22A11 SER 26 HB3 0.01 0.12 0.24 -0.04 3.93 4.26 1x22A11 THR 27 H -0.00 0.19 -0.81 -0.55 8.28 7.11 1x22A11 THR 27 HA -0.07 0.12 0.70 -0.75 4.39 4.39 1x22A11 THR 27 HB -0.06 0.03 0.08 -0.04 4.32 4.34 1x22A11 THR 27 HG23 -0.07 -0.01 0.01 -0.04 1.22 1.11 1x22A11 ALA 28 H -0.06 0.50 0.11 -0.55 8.40 8.40 1x22A11 ALA 28 HA -0.23 0.01 0.41 -0.75 4.34 3.78 1x22A11 ALA 28 HB3 -0.16 0.04 0.15 -0.04 1.41 1.40 1x22A11 HIS 29 H 0.01 0.48 -0.24 -0.55 8.41 8.12 1x22A11 HIS 29 HA -0.06 0.00 0.35 -0.75 4.63 4.17 1x22A11 HIS 29 HB2 0.01 -0.04 0.06 -0.04 3.26 3.26 1x22A11 HIS 29 HB3 -0.03 0.17 0.08 -0.04 3.20 3.38 1x22A11 HIS 29 HD2 0.04 -0.04 -0.08 -0.04 6.97 6.85 1x22A11 HIS 29 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.68 1x22A11 ASP 30 H -0.28 0.23 -0.56 -0.55 8.40 7.25 1x22A11 ASP 30 HA -0.58 0.01 0.44 -0.75 4.63 3.74 1x22A11 ASP 30 HB2 -0.29 0.09 0.21 -0.04 2.71 2.68 1x22A11 ASP 30 HB3 -0.22 0.18 0.23 -0.04 2.70 2.85 1x22A11 VAL 31 H -0.20 0.52 -0.14 -0.55 8.24 7.87 1x22A11 VAL 31 HA -0.16 0.03 0.40 -0.75 4.13 3.65 1x22A11 VAL 31 HB -0.08 -0.01 0.24 -0.04 2.12 2.23 1x22A11 VAL 31 HG13 -0.09 -0.01 -0.05 -0.04 0.97 0.77 1x22A11 VAL 31 HG23 -0.13 -0.02 -0.00 -0.04 0.95 0.76 1x22A11 TYR 32 H -0.07 0.49 0.09 -0.55 8.29 8.25 1x22A11 TYR 32 HA 0.47 -0.04 0.32 -0.75 4.56 4.56 1x22A11 TYR 32 HB2 0.14 0.11 0.06 -0.04 3.06 3.32 1x22A11 TYR 32 HB3 0.15 -0.03 0.07 -0.04 2.98 3.13 1x22A11 TYR 32 HD2 0.25 -0.03 -0.00 -0.04 7.15 7.33 1x22A11 TYR 32 HE2 0.10 -0.01 -0.01 -0.04 6.85 6.89 1x22A11 SER 33 H 0.11 0.19 -1.17 -0.55 8.46 7.04 1x22A11 SER 33 HA 0.18 -0.03 0.41 -0.75 4.49 4.29 1x22A11 SER 33 HB2 -0.12 0.13 0.28 -0.04 3.95 4.20 1x22A11 SER 33 HB3 0.06 0.01 0.26 -0.04 3.93 4.22 1x22A11 PHE 34 H 0.21 0.55 0.20 -0.55 8.34 8.74 1x22A11 PHE 34 HA 0.02 0.07 0.61 -0.75 4.62 4.56 1x22A11 PHE 34 HB2 -0.10 0.09 0.17 -0.04 3.15 3.27 1x22A11 PHE 34 HB3 -0.08 -0.04 0.18 -0.04 3.06 3.07 1x22A11 PHE 34 HD2 -0.04 -0.04 -0.10 -0.04 7.28 7.07 1x22A11 PHE 34 HE2 -0.02 -0.02 -0.00 -0.04 7.38 7.30 1x22A11 PHE 34 HZ -0.02 -0.02 0.01 -0.04 7.32 7.25 1x22A11 PHE 35 H 0.33 0.28 -0.98 -0.55 8.34 7.41 1x22A11 PHE 35 HA 0.00 0.06 0.66 -0.75 4.62 4.58 1x22A11 PHE 35 HB2 0.22 0.13 -0.24 -0.04 3.15 3.21 1x22A11 PHE 35 HB3 0.38 -0.01 -0.06 -0.04 3.06 3.33 1x22A11 PHE 35 HD2 -0.05 -0.15 -0.10 -0.04 7.28 6.93 1x22A11 PHE 35 HE2 -0.10 0.03 -0.08 -0.04 7.38 7.18 1x22A11 PHE 35 HZ -0.10 0.01 -0.05 -0.04 7.32 7.14 1x22A11 LYS 36 H 0.32 0.57 0.07 -0.55 8.42 8.83 1x22A11 LYS 36 HA 0.18 -0.05 0.37 -0.75 4.32 4.07 1x22A11 LYS 36 HB2 0.13 0.23 0.23 -0.04 1.87 2.43 1x22A11 LYS 36 HB3 0.07 -0.03 -0.01 -0.04 1.79 1.78 1x22A11 LYS 36 HG2 0.04 -0.06 0.06 -0.04 1.46 1.46 1x22A11 LYS 36 HG3 0.06 -0.06 0.12 -0.04 1.46 1.55 1x22A11 LYS 36 HD2 0.10 -0.00 0.08 -0.04 1.69 1.83 1x22A11 LYS 36 HD3 0.11 0.12 0.13 -0.04 1.68 2.00 1x22A11 LYS 36 HE2 0.06 -0.00 0.04 -0.04 2.99 3.04 1x22A11 LYS 36 HE3 0.03 -0.05 0.03 -0.04 2.99 2.97 1x22A11 PRO 37 HA 0.04 0.04 0.50 -0.51 4.44 4.51 1x22A11 PRO 37 HB2 -0.03 0.06 -0.10 -0.04 2.28 2.17 1x22A11 PRO 37 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.98 1x22A11 PRO 37 HG2 -0.13 0.06 -0.01 -0.04 2.03 1.91 1x22A11 PRO 37 HG3 -0.03 -0.00 0.01 -0.04 2.03 1.96 1x22A11 PRO 37 HD2 0.11 0.17 -0.84 -0.04 3.68 3.08 1x22A11 PRO 37 HD3 0.10 0.18 -0.01 -0.04 3.65 3.88 1x22A11 LYS 38 H 0.16 0.15 -0.34 -0.55 8.42 7.84 1x22A11 LYS 38 HA 0.07 0.06 0.59 -0.75 4.32 4.29 1x22A11 LYS 38 HB2 0.11 0.14 0.39 -0.04 1.87 2.48 1x22A11 LYS 38 HB3 0.12 -0.06 -0.02 -0.04 1.79 1.79 1x22A11 LYS 38 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1x22A11 LYS 38 HG3 -0.01 0.13 0.09 -0.04 1.46 1.62 1x22A11 LYS 38 HD2 -0.04 -0.06 0.00 -0.04 1.69 1.56 1x22A11 LYS 38 HD3 -0.15 -0.03 -0.02 -0.04 1.68 1.43 1x22A11 LYS 38 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1x22A11 LYS 38 HE3 0.05 0.08 0.00 -0.04 2.99 3.08 1x22A11 HIS 39 H 0.36 0.85 0.14 -0.55 8.41 9.21 1x22A11 HIS 39 HA 0.07 -0.04 0.28 -0.75 4.63 4.18 1x22A11 HIS 39 HB2 0.01 0.14 0.01 -0.04 3.26 3.38 1x22A11 HIS 39 HB3 -0.07 -0.06 -0.12 -0.04 3.20 2.90 1x22A11 HIS 39 HD2 -0.36 0.02 -0.05 -0.04 6.97 6.54 1x22A11 HIS 39 HE1 -0.38 -0.05 -0.05 -0.04 7.75 7.23 1x22A11 LYS 40 H 0.15 0.13 -0.28 -0.55 8.42 7.86 1x22A11 LYS 40 HA 0.05 -0.08 0.24 -0.75 4.32 3.78 1x22A11 LYS 40 HB2 0.07 0.36 -0.44 -0.04 1.87 1.82 1x22A11 LYS 40 HB3 0.05 0.00 0.34 -0.04 1.79 2.14 1x22A11 LYS 40 HG2 0.03 -0.04 0.01 -0.04 1.46 1.42 1x22A11 LYS 40 HG3 0.03 -0.14 -0.01 -0.04 1.46 1.30 1x22A11 LYS 40 HD2 0.05 0.19 -0.05 -0.04 1.69 1.84 1x22A11 LYS 40 HD3 0.04 -0.00 0.01 -0.04 1.68 1.68 1x22A11 LYS 40 HE2 0.02 -0.10 0.01 -0.04 2.99 2.88 1x22A11 LYS 40 HE3 0.02 0.04 0.04 -0.04 2.99 3.05 1x22A11 LYS 41 H 0.02 0.05 0.02 -0.55 8.42 7.96 1x22A11 LYS 41 HA -0.01 0.10 0.32 -0.75 4.32 3.98 1x22A11 LYS 41 HB2 -0.03 -0.02 0.15 -0.04 1.87 1.93 1x22A11 LYS 41 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.74 1x22A11 LYS 41 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.34 1x22A11 LYS 41 HG3 -0.05 0.05 0.01 -0.04 1.46 1.43 1x22A11 LYS 41 HD2 -0.14 0.00 -0.02 -0.04 1.69 1.49 1x22A11 LYS 41 HD3 -0.09 -0.01 0.02 -0.04 1.68 1.56 1x22A11 LYS 41 HE2 -0.21 -0.00 -0.01 -0.04 2.99 2.73 1x22A11 LYS 41 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.82 1x22A11 LYS 42 H -0.00 -0.00 -0.09 -0.55 8.42 7.77 1x22A11 LYS 42 HA -0.00 0.27 0.65 -0.75 4.32 4.48 1x22A11 LYS 42 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 1x22A11 LYS 42 HB3 -0.00 0.03 0.04 -0.04 1.79 1.82 1x22A11 LYS 42 HG2 -0.01 -0.02 -0.27 -0.04 1.46 1.12 1x22A11 LYS 42 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1x22A11 LYS 42 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 1x22A11 LYS 42 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1x22A11 LYS 42 HE2 -0.01 0.08 -0.04 -0.04 2.99 2.98 1x22A11 LYS 42 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85